REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o6v_1_E DATA FIRST_RESID 401 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 401 M HA 0.000 nan 4.480 nan 0.000 0.000 401 M C 0.000 176.225 176.300 -0.124 0.000 0.000 401 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 401 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 402 Q N 2.083 121.781 119.800 -0.170 0.000 2.316 402 Q HA 0.860 5.200 4.340 0.001 0.000 0.264 402 Q C -1.519 174.219 176.000 -0.437 0.000 0.987 402 Q CA -0.841 54.797 55.803 -0.276 0.000 0.852 402 Q CB 2.111 30.685 28.738 -0.274 0.000 1.287 402 Q HN 0.692 nan 8.270 nan 0.000 0.448 403 I N -1.000 119.276 120.570 -0.489 0.000 3.002 403 I HA 0.646 4.816 4.170 0.001 0.000 0.310 403 I C -1.327 174.394 176.117 -0.660 0.000 1.087 403 I CA -1.213 59.764 61.300 -0.538 0.000 1.017 403 I CB 1.841 39.678 38.000 -0.271 0.000 1.226 403 I HN 0.408 nan 8.210 nan 0.000 0.443 404 F N 2.268 122.182 119.950 -0.058 0.000 2.508 404 F HA 0.692 5.219 4.527 0.001 0.000 0.325 404 F C -0.328 175.418 175.800 -0.091 0.000 1.090 404 F CA -1.073 56.889 58.000 -0.063 0.000 0.945 404 F CB 2.169 41.136 39.000 -0.056 0.000 1.156 404 F HN 0.091 nan 8.300 nan 0.000 0.463 405 V N 3.155 123.128 119.914 0.097 0.000 2.376 405 V HA 0.391 4.511 4.120 0.001 0.000 0.287 405 V C -0.495 175.594 176.094 -0.008 0.000 1.015 405 V CA -1.094 61.207 62.300 0.002 0.000 0.834 405 V CB 1.445 33.266 31.823 -0.004 0.000 1.001 405 V HN 0.674 nan 8.190 nan 0.000 0.428 406 K N 2.558 122.896 120.400 -0.103 0.000 2.207 406 K HA 0.661 4.982 4.320 0.001 0.000 0.255 406 K C 0.248 176.881 176.600 0.056 0.000 0.941 406 K CA -0.607 55.646 56.287 -0.056 0.000 0.825 406 K CB 2.262 34.688 32.500 -0.123 0.000 1.119 406 K HN 0.804 nan 8.250 nan 0.000 0.430 407 T N -1.179 113.427 114.554 0.087 0.000 2.847 407 T HA 0.251 4.601 4.350 0.001 0.000 0.279 407 T C 1.188 175.977 174.700 0.148 0.000 0.984 407 T CA -0.806 61.359 62.100 0.108 0.000 0.988 407 T CB 0.471 69.376 68.868 0.060 0.000 1.040 407 T HN 0.447 nan 8.240 nan 0.000 0.528 408 L N 0.923 122.210 121.223 0.107 0.000 2.599 408 L HA 0.089 4.430 4.340 0.001 0.000 0.230 408 L C 2.250 179.144 176.870 0.040 0.000 1.141 408 L CA 0.782 55.660 54.840 0.063 0.000 0.877 408 L CB -0.715 41.349 42.059 0.008 0.000 1.009 408 L HN 0.972 nan 8.230 nan 0.000 0.447 409 T N -4.663 109.916 114.554 0.042 0.000 3.105 409 T HA 0.338 4.689 4.350 0.001 0.000 0.253 409 T C 1.326 176.042 174.700 0.026 0.000 1.047 409 T CA 0.420 62.536 62.100 0.027 0.000 0.944 409 T CB 0.852 69.732 68.868 0.021 0.000 1.016 409 T HN 0.388 nan 8.240 nan 0.000 0.544 410 G N 1.217 110.039 108.800 0.037 0.000 2.195 410 G HA2 -0.229 3.732 3.960 0.001 0.000 0.224 410 G HA3 -0.229 3.732 3.960 0.001 0.000 0.224 410 G C 0.012 174.925 174.900 0.022 0.000 0.990 410 G CA -0.061 45.055 45.100 0.027 0.000 0.639 410 G HN 0.803 nan 8.290 nan 0.000 0.514 411 K N 1.505 121.921 120.400 0.027 0.000 2.326 411 K HA 0.651 4.972 4.320 0.001 0.000 0.275 411 K C -0.238 176.376 176.600 0.023 0.000 1.018 411 K CA 0.561 56.862 56.287 0.023 0.000 0.962 411 K CB 0.698 33.213 32.500 0.024 0.000 0.953 411 K HN 0.112 nan 8.250 nan 0.000 0.475 412 T N 4.839 119.405 114.554 0.020 0.000 3.032 412 T HA 0.511 4.862 4.350 0.001 0.000 0.312 412 T C -1.036 173.695 174.700 0.051 0.000 1.078 412 T CA -0.728 61.388 62.100 0.027 0.000 1.028 412 T CB 0.359 69.227 68.868 -0.000 0.000 1.091 412 T HN 0.642 nan 8.240 nan 0.000 0.457 413 I N 0.119 120.735 120.570 0.077 0.000 2.619 413 I HA 0.765 4.936 4.170 0.001 0.000 0.292 413 I C -0.042 176.144 176.117 0.115 0.000 1.100 413 I CA -0.893 60.455 61.300 0.080 0.000 1.043 413 I CB 2.422 40.446 38.000 0.040 0.000 1.239 413 I HN 0.640 nan 8.210 nan 0.000 0.420 414 T N 4.469 119.093 114.554 0.116 0.000 2.909 414 T HA 0.739 5.090 4.350 0.001 0.000 0.289 414 T C -0.476 174.199 174.700 -0.042 0.000 1.005 414 T CA -0.562 61.565 62.100 0.045 0.000 1.084 414 T CB 1.428 70.340 68.868 0.073 0.000 0.975 414 T HN 0.626 nan 8.240 nan 0.000 0.509 415 L N 1.162 122.313 121.223 -0.121 0.000 2.422 415 L HA 0.537 4.877 4.340 0.001 0.000 0.264 415 L C -0.532 176.264 176.870 -0.124 0.000 0.984 415 L CA -1.171 53.611 54.840 -0.096 0.000 0.819 415 L CB 2.456 44.465 42.059 -0.082 0.000 1.330 415 L HN 0.656 nan 8.230 nan 0.000 0.410 416 E N 2.188 122.336 120.200 -0.087 0.000 2.229 416 E HA 0.533 4.884 4.350 0.001 0.000 0.283 416 E C -0.908 175.646 176.600 -0.076 0.000 1.030 416 E CA -0.305 56.044 56.400 -0.084 0.000 0.836 416 E CB 1.209 30.875 29.700 -0.058 0.000 1.068 416 E HN 0.364 nan 8.360 nan 0.000 0.401 417 V N 0.719 120.582 119.914 -0.085 0.000 3.103 417 V HA 0.727 4.848 4.120 0.001 0.000 0.311 417 V C -0.785 175.271 176.094 -0.063 0.000 1.322 417 V CA -0.981 61.276 62.300 -0.072 0.000 1.063 417 V CB 2.138 33.910 31.823 -0.084 0.000 1.090 417 V HN 0.507 nan 8.190 nan 0.000 0.462 418 E N -0.042 120.126 120.200 -0.054 0.000 2.367 418 E HA 0.489 4.839 4.350 0.001 0.000 0.273 418 E C -2.465 174.108 176.600 -0.044 0.000 0.903 418 E CA -2.008 54.365 56.400 -0.045 0.000 0.764 418 E CB 2.243 31.922 29.700 -0.034 0.000 1.252 418 E HN 0.443 nan 8.360 nan 0.000 0.446 419 P HA -0.162 nan 4.420 nan 0.000 0.219 419 P C 1.171 178.453 177.300 -0.030 0.000 1.146 419 P CA 1.506 64.584 63.100 -0.037 0.000 0.808 419 P CB 0.290 31.971 31.700 -0.031 0.000 0.779 420 S N -2.416 113.268 115.700 -0.027 0.000 2.522 420 S HA -0.033 4.438 4.470 0.001 0.000 0.227 420 S C 0.696 175.285 174.600 -0.019 0.000 0.986 420 S CA 0.153 58.339 58.200 -0.023 0.000 0.929 420 S CB -0.892 62.296 63.200 -0.021 0.000 0.769 420 S HN 0.048 nan 8.310 nan 0.000 0.529 421 D N 3.664 124.051 120.400 -0.022 0.000 2.425 421 D HA 0.195 4.836 4.640 0.001 0.000 0.247 421 D C 0.844 177.141 176.300 -0.005 0.000 1.147 421 D CA 0.475 54.465 54.000 -0.017 0.000 0.879 421 D CB 1.344 42.129 40.800 -0.025 0.000 1.179 421 D HN 0.518 nan 8.370 nan 0.000 0.456 422 T N -0.904 113.652 114.554 0.003 0.000 2.754 422 T HA 0.145 4.495 4.350 0.001 0.000 0.286 422 T C 1.730 176.447 174.700 0.029 0.000 0.997 422 T CA -0.802 61.310 62.100 0.020 0.000 0.982 422 T CB 0.749 69.627 68.868 0.016 0.000 1.027 422 T HN 0.120 nan 8.240 nan 0.000 0.529 423 I N 0.501 121.104 120.570 0.055 0.000 2.353 423 I HA -0.062 4.108 4.170 0.001 0.000 0.248 423 I C 2.694 178.825 176.117 0.023 0.000 1.119 423 I CA 1.217 62.544 61.300 0.045 0.000 1.417 423 I CB -1.447 36.597 38.000 0.072 0.000 1.078 423 I HN 0.852 nan 8.210 nan 0.000 0.421 424 E N 1.692 121.906 120.200 0.025 0.000 2.118 424 E HA -0.248 4.102 4.350 0.001 0.000 0.195 424 E C 1.689 178.293 176.600 0.006 0.000 0.992 424 E CA 1.360 57.769 56.400 0.015 0.000 0.804 424 E CB -0.061 29.648 29.700 0.015 0.000 0.741 424 E HN 0.447 nan 8.360 nan 0.000 0.458 425 N N 0.308 119.010 118.700 0.003 0.000 2.142 425 N HA -0.122 4.619 4.740 0.001 0.000 0.186 425 N C 2.053 177.557 175.510 -0.010 0.000 1.023 425 N CA 1.384 54.431 53.050 -0.004 0.000 0.852 425 N CB -0.461 38.021 38.487 -0.008 0.000 0.998 425 N HN 0.066 nan 8.380 nan 0.000 0.424 426 V N 1.615 121.522 119.914 -0.012 0.000 2.407 426 V HA -0.183 3.938 4.120 0.001 0.000 0.248 426 V C 2.105 178.189 176.094 -0.015 0.000 1.055 426 V CA 1.449 63.737 62.300 -0.021 0.000 1.049 426 V CB -0.408 31.398 31.823 -0.028 0.000 0.662 426 V HN 0.306 nan 8.190 nan 0.000 0.455 427 K N 0.420 120.816 120.400 -0.007 0.000 2.148 427 K HA -0.048 4.272 4.320 0.001 0.000 0.204 427 K C 2.311 178.909 176.600 -0.003 0.000 1.050 427 K CA 1.316 57.602 56.287 -0.003 0.000 0.942 427 K CB -0.354 32.147 32.500 0.002 0.000 0.724 427 K HN 0.479 nan 8.250 nan 0.000 0.446 428 A N 1.932 124.749 122.820 -0.004 0.000 1.930 428 A HA -0.171 4.150 4.320 0.001 0.000 0.217 428 A C 1.849 179.429 177.584 -0.007 0.000 1.175 428 A CA 1.388 53.423 52.037 -0.004 0.000 0.627 428 A CB -0.211 18.786 19.000 -0.004 0.000 0.815 428 A HN 0.176 nan 8.150 nan 0.000 0.443 429 K N -0.502 119.891 120.400 -0.011 0.000 2.148 429 K HA 0.023 4.344 4.320 0.001 0.000 0.204 429 K C 1.682 178.276 176.600 -0.011 0.000 1.050 429 K CA 1.320 57.599 56.287 -0.014 0.000 0.942 429 K CB -0.267 32.220 32.500 -0.022 0.000 0.724 429 K HN 0.519 nan 8.250 nan 0.000 0.446 430 I N 1.030 121.594 120.570 -0.010 0.000 2.353 430 I HA -0.252 3.918 4.170 0.001 0.000 0.248 430 I C 2.784 178.901 176.117 -0.001 0.000 1.119 430 I CA 1.006 62.303 61.300 -0.005 0.000 1.417 430 I CB -0.123 37.875 38.000 -0.004 0.000 1.078 430 I HN 0.262 nan 8.210 nan 0.000 0.421 431 Q N 0.795 120.594 119.800 -0.001 0.000 2.124 431 Q HA -0.286 4.054 4.340 0.001 0.000 0.202 431 Q C 1.917 177.917 176.000 -0.000 0.000 0.977 431 Q CA 1.847 57.650 55.803 0.001 0.000 0.850 431 Q CB -0.139 28.599 28.738 0.001 0.000 0.901 431 Q HN 0.463 nan 8.270 nan 0.000 0.429 432 D N -0.084 120.315 120.400 -0.002 0.000 2.219 432 D HA -0.154 4.486 4.640 0.001 0.000 0.205 432 D C 1.667 177.966 176.300 -0.002 0.000 0.970 432 D CA 0.890 54.889 54.000 -0.003 0.000 0.851 432 D CB 0.215 41.012 40.800 -0.005 0.000 0.943 432 D HN 0.211 nan 8.370 nan 0.000 0.488 433 K N -0.337 120.062 120.400 -0.002 0.000 2.276 433 K HA 0.006 4.327 4.320 0.001 0.000 0.198 433 K C 1.335 177.937 176.600 0.003 0.000 1.052 433 K CA 0.426 56.713 56.287 -0.000 0.000 0.984 433 K CB 0.563 33.062 32.500 -0.001 0.000 0.836 433 K HN -0.114 nan 8.250 nan 0.000 0.490 434 E N -1.233 118.970 120.200 0.004 0.000 2.514 434 E HA 0.136 4.487 4.350 0.001 0.000 0.215 434 E C 0.809 177.412 176.600 0.005 0.000 0.946 434 E CA 0.684 57.087 56.400 0.006 0.000 1.038 434 E CB 1.548 31.253 29.700 0.008 0.000 1.069 434 E HN 0.458 nan 8.360 nan 0.000 0.503 435 G N 1.999 110.801 108.800 0.004 0.000 2.199 435 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 435 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 435 G C 0.476 175.378 174.900 0.004 0.000 0.982 435 G CA 0.251 45.354 45.100 0.004 0.000 0.632 435 G HN 0.273 nan 8.290 nan 0.000 0.529 436 I N 2.793 123.366 120.570 0.005 0.000 2.664 436 I HA 0.176 4.346 4.170 0.001 0.000 0.284 436 I C -1.791 174.330 176.117 0.006 0.000 1.154 436 I CA -1.531 59.773 61.300 0.006 0.000 1.402 436 I CB 0.510 38.515 38.000 0.008 0.000 1.395 436 I HN -0.084 nan 8.210 nan 0.000 0.545 437 P HA 0.040 nan 4.420 nan 0.000 0.264 437 P C -1.967 175.337 177.300 0.006 0.000 1.193 437 P CA -0.857 62.246 63.100 0.005 0.000 0.763 437 P CB 0.230 31.933 31.700 0.005 0.000 0.810 438 P HA -0.227 nan 4.420 nan 0.000 0.217 438 P C 1.054 178.359 177.300 0.008 0.000 1.148 438 P CA 1.498 64.602 63.100 0.006 0.000 0.828 438 P CB -0.235 31.468 31.700 0.005 0.000 0.783 439 D N -0.786 119.618 120.400 0.008 0.000 2.371 439 D HA -0.167 4.474 4.640 0.001 0.000 0.221 439 D C 1.296 177.601 176.300 0.009 0.000 0.986 439 D CA 0.894 54.899 54.000 0.009 0.000 0.899 439 D CB -0.293 40.512 40.800 0.008 0.000 0.902 439 D HN 0.308 nan 8.370 nan 0.000 0.530 440 Q N -0.335 119.470 119.800 0.009 0.000 2.281 440 Q HA 0.121 4.461 4.340 0.001 0.000 0.215 440 Q C 0.368 176.375 176.000 0.011 0.000 0.867 440 Q CA -0.110 55.699 55.803 0.009 0.000 0.940 440 Q CB 0.844 29.587 28.738 0.009 0.000 1.111 440 Q HN 0.382 nan 8.270 nan 0.000 0.513 441 Q N 0.891 120.698 119.800 0.011 0.000 2.306 441 Q HA 0.300 4.640 4.340 0.001 0.000 0.241 441 Q C -0.392 175.616 176.000 0.014 0.000 0.948 441 Q CA 0.068 55.879 55.803 0.013 0.000 0.886 441 Q CB 0.889 29.633 28.738 0.011 0.000 1.227 441 Q HN -0.147 nan 8.270 nan 0.000 0.457 442 R N 2.212 122.722 120.500 0.017 0.000 2.569 442 R HA 0.381 4.722 4.340 0.001 0.000 0.293 442 R C -1.345 174.968 176.300 0.022 0.000 1.186 442 R CA -0.320 55.790 56.100 0.017 0.000 0.956 442 R CB 0.716 31.027 30.300 0.017 0.000 1.196 442 R HN 0.600 nan 8.270 nan 0.000 0.444 443 L N 4.523 125.754 121.223 0.012 0.000 2.312 443 L HA 0.600 4.941 4.340 0.001 0.000 0.281 443 L C 0.253 177.131 176.870 0.014 0.000 1.070 443 L CA -0.567 54.281 54.840 0.013 0.000 0.805 443 L CB 1.081 43.133 42.059 -0.013 0.000 1.174 443 L HN 0.396 nan 8.230 nan 0.000 0.434 444 I N 2.777 123.387 120.570 0.066 0.000 2.509 444 I HA 0.473 4.643 4.170 0.001 0.000 0.293 444 I C -1.048 175.182 176.117 0.187 0.000 1.020 444 I CA -0.493 60.859 61.300 0.087 0.000 1.088 444 I CB 2.235 40.294 38.000 0.100 0.000 1.267 444 I HN 0.351 nan 8.210 nan 0.000 0.430 445 F N 4.618 124.525 119.950 -0.072 0.000 2.608 445 F HA 0.625 5.152 4.527 0.001 0.000 0.309 445 F C 0.412 176.188 175.800 -0.039 0.000 1.103 445 F CA -0.463 57.505 58.000 -0.053 0.000 0.954 445 F CB 1.985 40.908 39.000 -0.128 0.000 1.267 445 F HN 0.639 nan 8.300 nan 0.000 0.444 446 A N 3.061 125.453 122.820 -0.714 0.000 2.783 446 A HA 0.153 4.473 4.320 0.001 0.000 0.292 446 A C 1.639 179.105 177.584 -0.197 0.000 1.495 446 A CA 1.704 53.455 52.037 -0.476 0.000 0.787 446 A CB -2.236 16.522 19.000 -0.404 0.000 1.017 446 A HN 2.764 nan 8.150 nan 0.000 0.516 447 G N -1.828 106.890 108.800 -0.137 0.000 2.162 447 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 447 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 447 G C 0.044 174.916 174.900 -0.047 0.000 0.976 447 G CA 1.672 46.725 45.100 -0.078 0.000 0.655 447 G HN 2.181 nan 8.290 nan 0.000 0.533 448 K N -1.050 119.327 120.400 -0.038 0.000 2.409 448 K HA 0.733 5.053 4.320 0.001 0.000 0.252 448 K C -0.373 176.215 176.600 -0.021 0.000 1.036 448 K CA -1.114 55.161 56.287 -0.020 0.000 0.871 448 K CB 1.323 33.820 32.500 -0.006 0.000 1.374 448 K HN 0.103 nan 8.250 nan 0.000 0.459 449 Q N 1.506 121.298 119.800 -0.013 0.000 2.286 449 Q HA 0.268 4.608 4.340 0.001 0.000 0.257 449 Q C -0.925 175.049 176.000 -0.044 0.000 0.941 449 Q CA -0.599 55.194 55.803 -0.017 0.000 0.912 449 Q CB 0.783 29.523 28.738 0.004 0.000 1.192 449 Q HN 0.493 nan 8.270 nan 0.000 0.410 450 L N 3.203 124.372 121.223 -0.091 0.000 2.350 450 L HA 0.336 4.676 4.340 0.001 0.000 0.275 450 L C 0.056 176.950 176.870 0.040 0.000 1.099 450 L CA -0.361 54.393 54.840 -0.143 0.000 0.808 450 L CB 1.009 42.897 42.059 -0.285 0.000 1.149 450 L HN 0.631 nan 8.230 nan 0.000 0.442 451 E N 1.228 121.538 120.200 0.184 0.000 2.227 451 E HA 0.036 4.387 4.350 0.001 0.000 0.282 451 E C -0.188 176.495 176.600 0.138 0.000 1.015 451 E CA -0.627 55.864 56.400 0.152 0.000 0.823 451 E CB 1.443 31.239 29.700 0.161 0.000 1.081 451 E HN 0.495 nan 8.360 nan 0.000 0.396 452 D N 2.689 123.138 120.400 0.081 0.000 2.203 452 D HA -0.163 4.478 4.640 0.001 0.000 0.199 452 D C 1.749 178.084 176.300 0.058 0.000 0.997 452 D CA 1.359 55.395 54.000 0.060 0.000 0.863 452 D CB -0.101 40.722 40.800 0.038 0.000 0.928 452 D HN 0.693 nan 8.370 nan 0.000 0.458 453 G N -0.132 108.701 108.800 0.055 0.000 2.712 453 G HA2 -0.100 3.861 3.960 0.001 0.000 0.212 453 G HA3 -0.100 3.861 3.960 0.001 0.000 0.212 453 G C 0.739 175.655 174.900 0.026 0.000 1.142 453 G CA -0.179 44.941 45.100 0.033 0.000 0.789 453 G HN 0.089 nan 8.290 nan 0.000 0.535 454 R N 0.952 121.484 120.500 0.054 0.000 2.531 454 R HA 0.353 4.694 4.340 0.001 0.000 0.273 454 R C 0.438 176.761 176.300 0.039 0.000 1.070 454 R CA -0.048 56.051 56.100 -0.002 0.000 1.112 454 R CB 0.119 30.382 30.300 -0.062 0.000 1.049 454 R HN 0.212 nan 8.270 nan 0.000 0.508 455 T N -2.273 112.265 114.554 -0.026 0.000 2.912 455 T HA 0.328 4.679 4.350 0.001 0.000 0.280 455 T C 1.733 176.459 174.700 0.043 0.000 0.989 455 T CA -0.922 61.181 62.100 0.005 0.000 0.995 455 T CB 0.805 69.659 68.868 -0.025 0.000 1.077 455 T HN 0.441 nan 8.240 nan 0.000 0.531 456 L N 0.996 122.241 121.223 0.037 0.000 2.046 456 L HA -0.087 4.254 4.340 0.001 0.000 0.208 456 L C 3.149 180.028 176.870 0.015 0.000 1.077 456 L CA 1.677 56.537 54.840 0.034 0.000 0.747 456 L CB -0.864 41.170 42.059 -0.043 0.000 0.896 456 L HN 0.930 nan 8.230 nan 0.000 0.432 457 S N -1.244 114.446 115.700 -0.017 0.000 2.419 457 S HA -0.182 4.289 4.470 0.001 0.000 0.233 457 S C 1.503 176.080 174.600 -0.039 0.000 1.016 457 S CA 1.118 59.304 58.200 -0.022 0.000 0.974 457 S CB -0.414 62.770 63.200 -0.027 0.000 0.786 457 S HN 0.367 nan 8.310 nan 0.000 0.492 458 D N 0.983 121.324 120.400 -0.098 0.000 2.178 458 D HA -0.062 4.579 4.640 0.001 0.000 0.201 458 D C 0.905 177.047 176.300 -0.262 0.000 0.980 458 D CA 1.144 55.011 54.000 -0.221 0.000 0.842 458 D CB -0.285 40.287 40.800 -0.380 0.000 0.948 458 D HN 0.654 nan 8.370 nan 0.000 0.472 459 Y N -0.063 120.251 120.300 0.023 0.000 2.468 459 Y HA 0.151 4.701 4.550 0.001 0.000 0.268 459 Y C 0.778 176.746 175.900 0.113 0.000 1.177 459 Y CA -0.214 57.937 58.100 0.085 0.000 1.265 459 Y CB -0.111 38.409 38.460 0.100 0.000 1.103 459 Y HN -0.079 nan 8.280 nan 0.000 0.522 460 N N 0.931 119.719 118.700 0.147 0.000 2.747 460 N HA -0.233 4.508 4.740 0.001 0.000 0.249 460 N C -0.704 174.855 175.510 0.081 0.000 1.107 460 N CA -0.146 52.972 53.050 0.114 0.000 0.707 460 N CB -0.936 37.639 38.487 0.148 0.000 1.054 460 N HN 0.296 nan 8.380 nan 0.000 0.555 461 I N 1.823 122.361 120.570 -0.053 0.000 2.505 461 I HA 0.007 4.177 4.170 0.001 0.000 0.287 461 I C 1.030 177.073 176.117 -0.123 0.000 1.104 461 I CA 0.481 61.617 61.300 -0.274 0.000 1.387 461 I CB 0.828 38.555 38.000 -0.455 0.000 1.404 461 I HN 0.203 nan 8.210 nan 0.000 0.528 462 Q N 5.072 124.830 119.800 -0.070 0.000 2.427 462 Q HA 0.318 4.658 4.340 0.001 0.000 0.232 462 Q C 0.046 176.011 176.000 -0.058 0.000 1.018 462 Q CA -1.095 54.686 55.803 -0.037 0.000 0.965 462 Q CB 1.145 29.890 28.738 0.011 0.000 1.232 462 Q HN 0.380 nan 8.270 nan 0.000 0.510 463 K N 1.448 121.821 120.400 -0.045 0.000 2.472 463 K HA -0.129 4.192 4.320 0.001 0.000 0.280 463 K C -0.736 175.836 176.600 -0.045 0.000 1.028 463 K CA 0.910 57.159 56.287 -0.064 0.000 1.045 463 K CB 0.151 32.624 32.500 -0.044 0.000 0.902 463 K HN 0.731 nan 8.250 nan 0.000 0.478 464 E N 1.183 121.312 120.200 -0.119 0.000 2.957 464 E HA -0.145 4.206 4.350 0.001 0.000 0.287 464 E C -0.943 175.724 176.600 0.113 0.000 0.976 464 E CA 0.579 56.942 56.400 -0.061 0.000 0.907 464 E CB -1.135 28.639 29.700 0.123 0.000 1.456 464 E HN 0.677 nan 8.360 nan 0.000 0.421 465 S N -0.026 115.686 115.700 0.019 0.000 2.617 465 S HA 0.385 4.856 4.470 0.001 0.000 0.269 465 S C 0.246 174.938 174.600 0.153 0.000 1.292 465 S CA -0.270 57.990 58.200 0.099 0.000 1.010 465 S CB 1.568 64.725 63.200 -0.072 0.000 0.944 465 S HN 0.154 nan 8.310 nan 0.000 0.536 466 T N 2.826 117.524 114.554 0.241 0.000 2.786 466 T HA 0.506 4.857 4.350 0.001 0.000 0.283 466 T C -0.383 174.403 174.700 0.143 0.000 0.992 466 T CA -0.448 61.761 62.100 0.181 0.000 0.954 466 T CB 0.277 69.218 68.868 0.123 0.000 0.934 466 T HN 0.313 nan 8.240 nan 0.000 0.440 467 L N 2.898 124.130 121.223 0.014 0.000 2.332 467 L HA 0.602 4.942 4.340 0.001 0.000 0.269 467 L C 0.173 176.952 176.870 -0.151 0.000 1.016 467 L CA -1.199 53.660 54.840 0.033 0.000 0.809 467 L CB 1.169 43.217 42.059 -0.018 0.000 1.280 467 L HN 0.515 nan 8.230 nan 0.000 0.447 468 H N 1.449 120.572 119.070 0.088 0.000 2.569 468 H HA 0.503 5.059 4.556 0.001 0.000 0.357 468 H C -1.189 174.160 175.328 0.034 0.000 1.153 468 H CA -0.645 55.436 56.048 0.055 0.000 1.193 468 H CB 2.893 32.680 29.762 0.042 0.000 1.602 468 H HN 0.232 nan 8.280 nan 0.000 0.523 469 L N 3.206 124.508 121.223 0.132 0.000 2.356 469 L HA 0.466 4.807 4.340 0.001 0.000 0.277 469 L C -1.411 175.505 176.870 0.076 0.000 0.996 469 L CA -0.488 54.398 54.840 0.077 0.000 0.822 469 L CB 1.381 43.466 42.059 0.044 0.000 1.256 469 L HN 0.294 nan 8.230 nan 0.000 0.413 470 V N 5.535 125.481 119.914 0.054 0.000 2.769 470 V HA 0.531 4.652 4.120 0.001 0.000 0.312 470 V C -0.173 175.936 176.094 0.026 0.000 1.061 470 V CA -0.678 61.645 62.300 0.038 0.000 0.931 470 V CB 2.126 33.966 31.823 0.029 0.000 1.010 470 V HN 0.671 nan 8.190 nan 0.000 0.433 471 L N 3.733 124.968 121.223 0.020 0.000 2.344 471 L HA 0.686 5.027 4.340 0.001 0.000 0.272 471 L C 0.118 176.996 176.870 0.012 0.000 1.035 471 L CA -0.630 54.219 54.840 0.016 0.000 0.807 471 L CB 1.349 43.416 42.059 0.014 0.000 1.237 471 L HN 0.508 nan 8.230 nan 0.000 0.442 472 R N 2.192 122.698 120.500 0.011 0.000 2.487 472 R HA 0.265 4.606 4.340 0.001 0.000 0.288 472 R C -0.442 175.863 176.300 0.008 0.000 1.394 472 R CA -0.599 55.507 56.100 0.009 0.000 1.155 472 R CB 0.865 31.170 30.300 0.009 0.000 1.156 472 R HN 0.518 nan 8.270 nan 0.000 0.553 473 L N 3.088 124.315 121.223 0.007 0.000 2.675 473 L HA 0.085 4.425 4.340 0.001 0.000 0.239 473 L C 2.159 179.033 176.870 0.006 0.000 1.151 473 L CA 0.618 55.461 54.840 0.006 0.000 0.905 473 L CB -0.670 41.393 42.059 0.006 0.000 1.057 473 L HN 0.418 nan 8.230 nan 0.000 0.435 474 R N 0.328 120.832 120.500 0.006 0.000 2.056 474 R HA 0.107 4.448 4.340 0.001 0.000 0.220 474 R C 1.165 177.468 176.300 0.005 0.000 1.187 474 R CA 1.049 57.152 56.100 0.005 0.000 0.932 474 R CB -0.873 29.430 30.300 0.005 0.000 0.821 474 R HN 0.297 nan 8.270 nan 0.000 0.449 475 G N 0.000 108.804 108.800 0.006 0.000 5.446 475 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 475 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 475 G CA 0.000 45.104 45.100 0.006 0.000 0.502 475 G HN 0.000 nan 8.290 nan 0.000 0.925